3-propylsulfanyl-1-sulfanylpropan-1-ol

C6H14OS2 — CID 21487432

IUPAC3-propylsulfanyl-1-sulfanylpropan-1-ol
SMILESCCCSCCC(O)S
InChIInChI=1S/C6H14OS2/c1-2-4-9-5-3-6(7)8/h6-8H,2-5H2,1H3
InChIKeyGYWFZZVNUDTWBW-UHFFFAOYSA-N
MW166.31 g/mol
LogP1.77
Rot. Bonds5

About 3-propylsulfanyl-1-sulfanylpropan-1-ol

3-propylsulfanyl-1-sulfanylpropan-1-ol (PubChem CID 21487432) has the molecular formula C6H14OS2 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-propylsulfanyl-1-sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-propylsulfanyl-1-sulfanylpropan-1-ol
PubChem CID21487432
Molecular FormulaC6H14OS2
Molecular Weight166.31 g/mol
Exact Mass166.05
IUPAC Name3-propylsulfanyl-1-sulfanylpropan-1-ol
SMILESCCCSCCC(O)S
InChIInChI=1S/C6H14OS2/c1-2-4-9-5-3-6(7)8/h6-8H,2-5H2,1H3
InChIKeyGYWFZZVNUDTWBW-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-1-sulfanylpropan-1-ol?
The IUPAC name of 3-propylsulfanyl-1-sulfanylpropan-1-ol (CID 21487432) is 3-propylsulfanyl-1-sulfanylpropan-1-ol.
What is the SMILES notation for 3-propylsulfanyl-1-sulfanylpropan-1-ol?
The canonical SMILES for 3-propylsulfanyl-1-sulfanylpropan-1-ol is CCCSCCC(O)S.
What is the InChIKey of 3-propylsulfanyl-1-sulfanylpropan-1-ol?
The InChIKey is GYWFZZVNUDTWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS2/c1-2-4-9-5-3-6(7)8/h6-8H,2-5H2,1H3.
What are the key properties of 3-propylsulfanyl-1-sulfanylpropan-1-ol?
3-propylsulfanyl-1-sulfanylpropan-1-ol has a molecular weight of 166.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-1-sulfanylpropan-1-ol is sourced from PubChem (CID 21487432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).